Superconductivity near 70 K in boron-carbon clathrates MB2C8 (M = Na, K, Rb, Cs) at ambient pressure
Abstract
Inspired by the first boron-carbon (B-C) clathrate SrB3C3 and the ternary borohydride KB2H8 [Miao et al., Phys. Rev. B 104 L100504 (2021)], we have performed first-principles density functional theory calculations of the electronic and phonon band structures for B-C compounds MB2C8 (M = Na, K, Rb, Cs). Our calculations reveal that these materials are dynamically stable and can potentially exhibit superconductivity at ambient pressure. However, only the K, Rb, and Cs compounds exhibit thermodynamic stability below 50 GPa, while NaB2C8 remains thermodynamically unstable at all pressures considered. Based on the Allen and Dynes modified McMillan equation, we predict the superconducting transition temperature Tc of these compounds to be over 65 K at ambient pressure, with Tc decreasing under higher pressures. Remarkably, we find CsB2C8 possesses the highest predicted Tc of 68.76 K. Our findings demonstrate the possibility of high temperature superconductivity in cubic MB2C8 at ambient pressure, expanding the B-C clathrate superconductor family. These results provide valuable insights to guide the identification of new atmospheric pressure superconductors.
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